Convergence study and optimal weight functions of an explicit particle method for the incompressible Navier--Stokes equations

To increase the reliability of simulations by particle methods for incompressible viscous flow problems, convergence studies and improvements of accuracy are considered for a fully explicit particle method for incompressible Navier--Stokes equations. The explicit particle method is based on a penalty problem, which converges theoretically to the incompressible Navier--Stokes equations, and is discretized in space by generalized approximate operators defined as a wider class of approximate operators than those of the smoothed particle hydrodynamics (SPH) and moving particle semi-implicit (MPS) methods. By considering an analytical derivation of the explicit particle method and truncation error estimates of the generalized approximate operators, sufficient conditions of convergence are conjectured.Under these conditions, the convergence of the explicit particle method is confirmed by numerically comparing errors between exact and approximate solutions. Moreover, by focusing on the truncation errors of the generalized approximate operators, an optimal weight function is derived by reducing the truncation errors over general particle distributions. The effectiveness of the generalized approximate operators with the optimal weight functions is confirmed using numerical results of truncation errors and driven cavity flow. As an application for flow problems with free surface effects, the explicit particle method is applied to a dam break flow.Comment: 27 pages, 13 figure

Large-scale simulations of viscoelastic deformable multi-body systems using quadruple discrete element method on supercomputers

Contact problems among viscoelastic materials in the multibody system is one of the challenging topics in science and many engineering applications. We have developed an effective simulation method of combining QDEM (Quadruple Discrete Element Method) for the deformation analysis of structures with the DEM for the collisions among structures. However, it is still difficult to reproduce surface topography of structures because particles only set on four nodes of tetrahedrons in our current method. In this paper, QDEMSM (QDEM with Surface Modeling) is newly developed. Point-polygon collisions and line-line collisions are effectively coupled with QDEM. Our improved method was validated by several simulation results; domino simulations using the 40 pieces of shogi (= Japanese chess) were successfully carried out. It was also found the friction forces acted on the surface critically effected on the propagation speeds of contact forces. In parallel computing, by applying the space-filling curve to decomposition of the computational domain, we make it possible to contain the same number of nodes in each decomposed domain. Our parallel simulation code achieves a good weak scalability on the TSUBAME2.5 supercomputer

Enhanced CO and soot oxidation activity over Y-doped ceria–zirconia and ceria–lanthana solid solutions

Y-doped ceria–zirconia (Ce0.8Zr0.12Y0.08O2-d, CZY) and ceria–lanthana (Ce0.8La0.12Y0.08O2-d, CLY) ternary oxide solid solutions were synthesized by a facile coprecipitation method. Structural, textural, redox, and morphological properties of the synthesized samples were investigated by means of X-ray diffraction (XRD), inductively coupled plasma-optical emission spectroscopy (ICP–OES), Raman spectroscopy (RS), UV–visible diffuse re- flectance spectroscopy (UV–vis DRS), X-ray photoelectron spectroscopy (XPS), temperature-programmed reduction by hydrogen (H2-TPR), high resolution transmission electron microscopy (HRTEM), and Brunauer–Emmett–Teller surface area (BET SA) techniques. The formation of ternary oxide solid solutions was confirmed from XRD, RS, and UV–vis DRS results. ICP–OES analysis confirmed the elemental composition in the ternary oxide solid solutions. HRTEM images revealed irregular morphology of the samples. RS, UV–vis DRS, and XPS results indicated enhanced oxygen vacancies in the Y doped samples. H2- TPR profiles confirmed a facile reduction of CZY and CLY samples at lower temperatures. BET analysis revealed an enhanced surface area for CZY and CLY samples than the respective CZ and CL undoped mixed oxides. All these factors contributed to a better CO and soot oxidation performance of CZY and CLY samples. Particularly, the CLY sample exhibited highest catalytic activity among the various samples investigated.We gratefully acknowledge Department of Science and Technology (DST), New Delhi for financial support of this work (SERB Scheme SB/S1/PC-106/2012). D.D. thanks the Department of Education, Australian Government for providing Endeavour Research Fellowship

Lieb Mode in a Quasi One-Dimensional Bose-Einstein Condensate of Atoms

We calculate the dispersion relation associated with a solitary wave in a quasi-one-dimensional Bose-Einstein condensate of atoms confined in a harmonic, cylindrical trap in the limit of weak and strong interactions. In both cases, the dispersion relation is linear for long wavelength excitations and terminates at the point where the group velocity vanishes. We also calculate the dispersion relation of sound waves in both limits of weak and strong coupling.Comment: 4 pages, 2 ps figures, RevTe

Structures and topological transitions of hydrocarbon films on quasicrystalline surfaces

Lubricants can affect quasicrystalline coatings surfaces by modifying commensurability of the interfaces. We report results of the first computer simulation studies of physically adsorbed hydrocarbons on a quasicrystalline surface: methane, propane, and benzene on decagonal Al-Ni-Co. The grand canonical Monte Carlo method is employed, using novel Embedded Atom Method potentials generated from it ab initio calculations, and standard hydrocarbon interactions. The resulting adsorption isotherms and calculated structures show the films' evolution from submonolayer to condensation. We discover the presence and absence of the 5- to 6-fold topological transition, for benzene and methane, respectively, in agreement with a previsouly formulated phenomenological rule based on adsorbate-substrate size mismatch.Comment: 5 pages, 5 figure, 1 EPAPS-material.pd

A theorem on the absence of phase transitions in one-dimensional growth models with onsite periodic potentials

We rigorously prove that a wide class of one-dimensional growth models with onsite periodic potential, such as the discrete sine-Gordon model, have no phase transition at any temperature $T>0$. The proof relies on the spectral analysis of the transfer operator associated to the models. We show that this operator is Hilbert-Schmidt and that its maximum eigenvalue is an analytic function of temperature.Comment: 6 pages, no figures, submitted to J Phys A: Math Ge

Topological defects and shape of aromatic self-assembled vesicles

We show that the stacking of flat aromatic molecules on a curved surface results in topological defects. We consider, as an example, spherical vesicles, self-assembled from molecules with 5- and 6-thiophene cores. We predict that the symmetry of the molecules influences the number of topological defects and the resulting equilibrium shape.Comment: accepted as a Letter in the J. Phys. Chem.

Multi-wavelength study of the gravitational lens system RXS J1131-1231: III. Long slit spectroscopy: micro-lensing probes the QSO structure

(ABRIDGED) Aims: We discuss and characterize micro-lensing among the 3 brightest lensed images (A-B-C) of the gravitational lens system RXS J1131-1231 (a quadruply imaged AGN) by means of long slit optical and NIR spectroscopy. Qualitative constraints on the size of different emission regions are derived. Methods: We decompose the spectra into their individual emission components using a multi-component fitting approach. A complementary decomposition of the spectra enables us to isolate the macro-lensed fraction of the spectra independently of any spectral modelling. Results: -1. The data support micro-lensing de-amplification of images A and C. Not only is the continuum emission microlensed in those images but also a fraction of the Broad Line emitting Region (BLR).-2. Micro-lensing of a very broad component of MgII emission line suggests that the corresponding emission occurs in a region more compact than the other components of the emission line. -3. We find evidence that a large fraction of the FeII emission arises in the outer parts of the BLR. We also find very compact emitting region in the ranges 3080-3540 A and 4630-4800 A that is likely associated with FeII. -4. The OIII narrow emission line regions are partly spatially resolved. This enables us to put a lower limit of 110h^{-1} pc on their intrinsic size. -5. Analysis of MgII absorption found in the spectra indicates that the absorbing medium is intrinsic to the quasar, has a covering factor of 20%, and is constituted of small clouds homogeneously distributed in front of the continuum and BLRs. -6. Two neighbour galaxies are detected at redshifts z=0.10 and z=0.289. These galaxies are possible members of galaxy groups reported at those redshifts.Comment: Accepted by Astronomy and Astrophysics. Small modifications to match the final versio

Structure based development of novel specific inhibitors for cathepsin L and cathepsin S in vitro and in vivo

AbstractSpecific inhibitors for cathepsin L and cathepsin S have been developed with the help of computer-graphic modeling based on the stereo-structure. The common fragment, N-(L-trans-carbamoyloxyrane-2-carbonyl)-phenylalanine-dimethylamide, is required for specific inhibition of cathepsin L. Seven novel inhibitors of the cathepsin L inhibitor Katunuma (CLIK) specifically inhibited cathepsin L at a concentration of 10−7 M in vitro, while almost no inhibition of cathepsins B, C, S and K was observed. Four of the CLIKs are stable, and showed highly selective inhibition for hepatic cathepsin L in vivo. One of the CLIK inhibitors contains an aldehyde group, and specifically inhibits cathepsin S at 10−7 M in vitro

Dynamical Effective Medium Theory for Quantum Spins and Multipoles

A dynamical effective medium theory is presented for quantum spins and higher multipoles such as quadrupole moments. The theory is a generalization of the spherical model approximation for the Ising model, and is accurate up to O(1/z_n) where z_n is the number of interacting neighbors. The polarization function is optimized under the condition that it be diagonal in site indices. With use of auxiliary fields and path integrals, the theory is flexibly applied to quantum spins and higher multipoles with many interacting neighbors. A Kondo-type screening of each spin is proposed for systems with extreme quantum fluctuations but without conduction electrons.Comment: 16 pages, 3 Postscript figure